6DC1

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 25 round 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 32
Unit cell lengths	111.033, 111.033, 257.739
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.263 - 2.680
R-factor	0.2199
Rwork	0.219
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d33
RMSD bond length	0.009
RMSD bond angle	1.126
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180126)
Data scaling software	Aimless (version 0.5.32)
Phasing software	MOLREP (Vers 11.5.05; 04.08.2017)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.260	2.730
High resolution limit [Å]	2.680	2.680
Rmerge	0.177	4.500
Rmeas	0.189	4.800
Number of reflections	99503	4967
<I/σ(I)>	9	0.7
Completeness [%]	99.7	99.5
Redundancy	8.9	9.5
CC(1/2)	0.998	0.345

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	15% PEG3350, 0.1M Bis-trispropane pH 7.5, 0.2M NaF